Electrochemistry

My research work involves the development of advanced nanomaterials for sustainable energy applications with a focus on electrocatalysis. Recently, single atom catalysts (SAC) obtained by doping single atom specifically in the matrix of 2D systems are . I focused on a considerable screening of various metal/non-metal-doped currently interesting 2D materials (e.g. borophane (hydrogen passivated borophene), transition metal dichalcogenides (TMDs), phosphorene) as a high-performance single atom oxygen reduction/evolution electrocatalysts (PCCP and ChemElectroChem). I extensively use plane-wave density functional theory (DFT) (VASP, JDFTx etc.), ASE with NEB-CI (kinetic barrier calculation) and Q-Chem as the computational tools.

In my ongoing project, I am considering various continuum solvation models like VASPsol, CANDLE, SALSA for studying the effect of water solvent on ORR/OER on currently promising metal-doped carbon-based nanomaterial (e.g. Fe-N-C). Moreover, considering the grand canonical Hamiltonian approach as implemented in open source JDFTx software, we perform fixed potential calculations to investigate the stability of above systems against metal-dissolution and address ORR/OER mechanisms at the microkinetic level. 

Oxygen reduction and evolution reactions (ORR and OER):

The quest for development of cost-effective, efficient and pollution-free renewable energy technologies for power generation and storage, such as proton exchange membrane (PEM) fuel cells, water splitting, and metal–air batteries, has grown tremendously. The efficiencies of these technologies are highly limited by the sluggish kinetics of oxygen reduction (ORR) and evolution (OER) reactions that require electrocatalysts based on noble metals/alloys (such as Pt, and Pt3Ni) and metal oxides (RuO2,MnO2, and IrO2) to boost those reactions. However, the scarcity, high cost and poor stability of the above metals/metal-oxides hamper the large-scale production of energy systems based on these electrocatalysts. Hence, intensive research efforts have been devoted to development of efficient, cost- effective and more abundant electrocatalysts to serve the purpose. The strategies toward the quest for optimum ORR catalysts mainly follow approaches such as:

(i) Pt-alloys or Pt-overlayers to reduce Pt usage, 

(ii) Metal-nitride/chalcogenide containing non-precious metals, and 

(iii) p-block element based materials such as (B-, N-, S-, and P-) doped graphene and other carbon-based nanomaterials. 

However, for an ideal OER electrocatalyst, attempts are being made by synthesizing layered double hydroxides (LDH) (e.g. Ni–Fe/Co/V-LDH) and transition- metal oxyhydroxides (CoO(OH), CrO(OH), etc.). In addition, low-cost perovskite materials with high intrinsic activities have shown OER activity on par with ‘‘gold standards’’ RuO2 and IrO2